Modeling and Characterization of Recyclable Telechelic 1,3-Enchained Oligocyclobutanes: Density Functional Theory, Transition State Theory, and Molecular Dynamics Simulations


Dr. Jarod M. Younker
ExxonMobil Chemical Company


A unique, chemically reversible, structural motif has been discovered in the [2+2] cycloaddition oligomerization of 1,3-butadiene as mediated by a pyridine(diimine) iron catalyst. Molecular simulations played a large role in interpreting the characterization data (NMR and WAXS). Density functional and transition state theory calculations of the proposed reaction mechanism explain the observed stereocontrol and thermoneutrality of the reversible reaction.